MMsINC Database Search


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MMsINC code: MMs01749245

Type: Neutral
Formula: C₂₂H₂₅N₃O

SMILES:

O=C(CN1CCN(CC1)c1ccccc1)c1c2c([nH]c1C)cc(cc2)C

InChI:

InChI=1/C22H25N3O/c1-16-8-9-19-20(14-16)23-17(2)22(19)21(26)15-24-10-12-25(13-11-24)18-6-4-3-5-7-18/h3-9,14,23H,10-13,15H2,1-2H3

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=170.464 kcal/mol

Physical Properties
Molecular Weight: 347.462 g/mol	logS: -4.53548	SlogP: 3.78964	Reactive groups: 0

Topological Properties
Globularity: 0.0306226	Sterimol/B1: 2.77849	Sterimol/B2: 2.91591	Sterimol/B3: 4.11621
Sterimol/B4: 7.35735	Sterimol/L: 20.1715

Surface and Volume Properties
Accessible surface: 637.978	Positive charged surface: 406.292	Negative charged surface: 226.549	Volume: 357.75
Hydrophobic surface: 570.573	Hydrophilic surface: 67.405

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 2	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.